1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 785966
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c12=NCCn1c(CC(=O)N1CC(OCC1)Cc1cc(F)ccc1)cs2
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H20FN3O2S/c19-14-3-1-2-13(8-14)9-16-11-21(6-7-24-16)17(23)10-15-12-25-18-20-4-5-22(15)18/h1-3,8,12,16H,4-7,9-11H2
• InChIKey: DPKFPEWBKUEOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 3-{2-[2-(3-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9553148
• LogD (pH = 7.4): 1.5698954
• Log P: 1.5877379
• 摩尔折射率: 97.0098 cm^3
• 极化性: 36.54799 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.16
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4